GENERAL INFO
| Title: | imibenconazole_cis_CONF17_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436925 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H13Cl3N4S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.726463 |
| Cl2 | C21 | 1.733891 |
| Cl3 | C24 | 1.732361 |
| S4 | C10 | 1.819140 |
| S4 | C11 | 1.754211 |
| N5 | C18 | 1.334841 |
| N5 | C9 | 1.437607 |
| N5 | N7 | 1.336054 |
| N6 | C11 | 1.260109 |
| N6 | C15 | 1.385283 |
| N7 | C25 | 1.305955 |
| N8 | C18 | 1.309150 |
| N8 | C25 | 1.347743 |
| C9 | H27 | 1.091209 |
| C9 | H26 | 1.089599 |
| C9 | C11 | 1.513436 |
| C10 | H28 | 1.091822 |
| C10 | H29 | 1.088561 |
| C10 | C12 | 1.499155 |
| C12 | C13 | 1.391945 |
| C12 | C14 | 1.390141 |
| C13 | H30 | 1.083063 |
| C13 | C16 | 1.385898 |
| C14 | C17 | 1.386920 |
| C14 | H31 | 1.081602 |
| C15 | C20 | 1.394512 |
| C15 | C19 | 1.393725 |
| C16 | H32 | 1.081320 |
| C16 | C21 | 1.386714 |
| C17 | H33 | 1.081255 |
| C17 | C21 | 1.384382 |
| C18 | H34 | 1.078162 |
| C19 | C22 | 1.384570 |
| C20 | H35 | 1.082054 |
| C20 | C23 | 1.382395 |
| C22 | H36 | 1.081095 |
| C22 | C24 | 1.384447 |
| C23 | H37 | 1.080946 |
| C23 | C24 | 1.384961 |
| C25 | H38 | 1.078289 |
Solvation input
| CPCM Dielectric | -0.03050434Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.52759709 | Eh |
| Nuclear Repulsion | 2809.35768117 | Eh |
| Electronic Energy | -5462.88527826 | Eh |
| One Electron Energy | -9234.57059019 | Eh |
| Two Electron Energy | 3771.68531193 | Eh |
| Potential Energy | -5300.77113002 | Eh |
| Kinetic Energy | 2647.24353293 | Eh |
| Virial Ratio | 2.00237381 | |
| Dispersion correction | -0.026606352 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.92622 | -6.12031 | 1.80591 |
| y | -15.50511 | 13.41757 | -2.08754 |
| z | -3.52837 | 3.26393 | -0.26444 |
| μ [Debye] | 7.04819 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52759709 | Eh |
| Final Single Point Energy | -2653.55420344 | |
| CPCM Dielectric | -0.03050434 | Eh |
| Nuclear Repulsion | 2809.35768117 | Eh |
| Dispersion correction | -0.026606352 | Eh |
Report data
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